JOM author proof — PVA hydrogels with LiCl vs KCl (ReaxFF MD)
Evidence and attribution¶
Proof duplicate
[[2022schulze-jom-https-do-investigation-mechanical]] is the version-of-record PDF path for DOI 10.1007/s11837-022-05482-y. This slug tracks the separate publisher proof bytes (papers/Schulze_JOM_polymer_cation_2022_galley.pdf).
Summary¶
This page tracks a JOM publisher proof PDF (papers/Schulze_JOM_polymer_cation_2022_galley.pdf) for the article with DOI 10.1007/s11837-022-05482-y on ReaxFF molecular dynamics of poly(vinyl alcohol) (PVA) hydrogels in LiCl versus KCl electrolytes, with Adri C. T. van Duin as a senior collaborator. The scientific story—developed fully on 2022schulze-jom-https-do-investigation-mechanical—connects ion-specific interfacial chemistry to macroscopic mechanical trends measured experimentally: Li⁺ environments are associated with pathways that deprotonate hydroxyls and disrupt intra-/interchain hydrogen bonding, while K⁺ conditions better preserve H-bond percolation and stiffer network responses in the comparisons highlighted. This slug exists because the manifest retains proof bytes separately from the final layout PDF for provenance and hash alignment. For MAS retrieval, treat this note as a duplicate-ingest pointer: the scientific claims should be indexed from the VOR page unless an operator explicitly needs to cite the proof file’s hash or publisher state.
Methods¶
Corpus role (publisher proof duplicate)¶
Tracks papers/Schulze_JOM_polymer_cation_2022_galley.pdf separately from the VOR for hash provenance—not the canonical Methods locator.
Protocol pointer (mirrors VOR)¶
Same ReaxFF/LAMMPS PVA + LiCl/KCl electrolyte story as [[2022schulze-jom-https-do-investigation-mechanical]]; take ion concentrations, box, equilibration, deformation, and ffield inputs from the published article/SI (proof may break equations across lines).
For reader-facing detail, [[2022schulze-jom-https-do-investigation-mechanical]]: ReaxFF in LAMMPS, explicit water with Li⁺/K⁺/Cl⁻; analysis includes proton transfer and H-bond / ion coordination contrasting LiCl vs KCl. This proof file does not replace the JOM Methods for supercell size, timestep (fs), ensemble (NVT/NPT), thermostat parameters, or trajectory length; take those from the VOR and SI.
MD application (readout; proof duplicate)¶
Engine / code, system (including supercell atom count and stoichiometry), PBC, ensemble, timestep, equilibration and production duration (ps/ns), thermostat coupling, QEq/cutoffs, and room-temperature or other K-scale setpoints: as on the VOR. N/A — this duplicate page does not restate numerical values. N/A — no static electric field in the ReaxFF setup summarized. N/A — no barostat for constant-volume ReaxFF unless the VOR uses NPT; N/A — no umbrella or replica sampling beyond MD in the work summarized.
Findings¶
Scientific substance (duplicate of VOR)¶
Li⁺ conditions favor deprotonation and H-bond loss (softer networks); K⁺ tends to preserve denser H-bond networks (stiffer response)—the mechanism the authors connect to ion-specific Hofmeister-style behavior versus K⁺-penetration pictures. Compared to experimental salt-soak PVA (freeze–thaw) toughness and modulus ranges, sensitivity to salt identity and ion concentration is a central axis; see VOR Results and SI (not the proof PDF alone). Open question: which kinetic steps limit gelling in lithium systems beyond the atomistic H-bond statistics sampled—an outlook left to follow-on work in the field. This proof-ingest page defers to the VOR for all version-of-record pagination; uncertainty from layout on this file should be resolved against the final issue PDF when available.
Limitations¶
Proof PDFs may differ in layout, line breaks, or figure resolution from the final issue. Prefer the VOR pdf_path on 2022schulze-jom-https-do-investigation-mechanical for citation-ready reading.
Relevance to group¶
Workflow duplicate for a group-authored JOM ReaxFF biomaterials paper.
Reader notes (navigation)¶
- VOR article: 2022schulze-jom-https-do-investigation-mechanical